Benzenesulfonyl chloride - ≥96% , CAS No.98-09-9

CAS: 98-09-9 Cat. No.: B104571 Molecular Weight: 176.62 Beilstein Registry Number: 606926 EC Number: 202-636-6

GRADE & PURITY ≥96%

Synonyms

A845807 | EN300-19437 | OI9V0QJV9N | AI3-18043 | UN2225 | UN-2225 | Benzene sulfochloride | Benzenesulfon chloride | phenyl sulphonyl chloride | Benzenesulfochloride | bezenesulfonyl chloride | AR3950 | Benzenesulfonic chloride | DTXCID706619 | F2190-0562

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Benzenesulfonyl chloride is prepared by reaction of benzene and chlorosulfonic acid or from the sodium salt of benzenesulfonic acid and PCl5 or POCl3. It reacts with Grignard reagent from N-unsubstituted indoles to form oxindoles or substituted indoles. Benzenesulfonyl chloride is the derivatization reagent for the determination of various amines in waste water and surface water at the sub-ppb level by gas chromatography-mass spectrometry.
Benzenesulfonyl chloride may be used to develop fast, accurate and reproducible method for thiamine assay in different food products. It is useful reagent for preparing α-disulfones.

Specifications

Synonyms

A845807 | EN300-19437 | OI9V0QJV9N | AI3-18043 | UN2225 | UN-2225 | Benzene sulfochloride | Benzenesulfon chloride | phenyl sulphonyl chloride | Benzenesulfochloride | bezenesulfonyl chloride | AR3950 | Benzenesulfonic chloride | DTXCID706619 | F2190-0562

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504751320
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751320
• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)Cl
• IUPAC Name: benzenesulfonyl chloride
• InChIKey: CSKNSYBAZOQPLR-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)Cl
• WGK Germany: 3
• RTECS: DB8750000
• UN Number: 2225
• Packing Group: III
• Molecular Weight: 176.62
• Beilstein: 606926
• Reaxy-Rn: 606926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606926&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, diethyl ether, ether, and benzene. Insoluble in cold water.
• Sensitivity: Hygroscopic.
• Refractive Index: 1.55
• Flash Point(°F): 269.6 °F
• Flash Point(°C): 132 °C
• Boil Point(°C): 251-252°C
• Melt Point(°C): 14.5°C
• Molecular Weight: 176.620 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.97 Da
• Monoisotopic Mass: 175.97 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Huayu Zhang, Yueyun He, Xiaobin Liao, Xueping Tang, Qingsong Li, Jing Zou, Zhibing Jiang, Mazhan Zhuang, Zhimin Yang.  (2023)  Feasibility of NDEA formation control from DEDTC in chlorination/chloramination by pre-ozonation: Mechanisms and influencing factors.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:38052386] [10.1016/j.scitotenv.2023.169054]

2. Menglan Gao, Xiaobin Liao, Jing Yu, Xinna Lin, Huan Qi, Linlu Shen, Shupo Liu, Zhimin Yang.  (2022)  Exploring Br-’s roles on non-brominated NDMA formation during ozonation: Reactive oxygen species contribution and brominated intermediate path validation.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:36399819] [10.1016/j.jhazmat.2022.130205]

3. Yongjun Huang, Zixiang He, Xiaobin Liao, Yusheng Cheng, Huan Qi.  (2021)  NDMA reduction mechanism of UDMH by O3/PMS technology.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:34818816] [10.1016/j.scitotenv.2021.150418]

4. Beibei Zhang, Junshen Liu, Ru-Song Zhao, Qiming Xian.  (2020)  NDMA adsorption and degradation by a new-type of Ag-MONT material carrying nanoscale zero-valent iron.  CHEMOSPHERE,      [PMID:33352515] [10.1016/j.chemosphere.2020.129271]

5. Yumeng Luo, Yafei Lu, Ning Li, Yun Li, Xiaoa Zhang, Shicheng Qi.  (2015)  Synthesis, structure, and properties of segmented carborane-containing polyurethanes.  JOURNAL OF APPLIED POLYMER SCIENCE,  132  (28):   [PMID:] [10.1002/app.42227]

6. Ziqian Li, Rongjie Yang.  (2014)  Synthesis, characterization, and properties of a polyhedral oligomeric octadiphenylsulfonylsilsesquioxane.  JOURNAL OF APPLIED POLYMER SCIENCE,  131  (20):   [PMID:] [10.1002/app.40892]

7. Haotong Zhang, Li Liang, Baoguo Sun, Rui Yang, Zunying Liu, Xiangzhao Mao, Yuyu Zhang.  (2024)  ACE inhibitory effect and saltiness-enhancing properties of chicken-derived umami peptides: Digestive stability, inhibition kinetics, multiple ligand docking and central composite design.  FOOD CHEMISTRY,      [PMID:39437530] [10.1016/j.foodchem.2024.141634]

8. Zhiping Che, Ruiguang Wang, Yuanhao Li, Wanying Yin, Huilu Sun, Shaobin Xu, Shaoyan Shuang, Yuee Tian, Xiaobo Huang, Genqiang Chen.  (2024)  Synthesis, Anti-Oomycete and Anti-Fungal Activities of Anhydride Derivatives of Oleanolic Acid.  CHEMISTRY & BIODIVERSITY,      [PMID:39198232] [10.1002/cbdv.202401952]

9. Ruzhen Zhao, Manxing Huo, Qifeng Wei, Xiulian Ren.  (2024)  Using hydrogen bond to promote the ionization of benzene sulfonamide for extracting Li+.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.113623]

10. Wang Min, Luo Xiongfei, Wang Qunying, Strehmel Veronika, Chen Zhijun, Li Shujun, Strehmel Bernd.  (2025)  Soda lignin as a sustainable photosensitive component for conventional and controlled radical photopolymerization.  Communications Chemistry,  8  (1): (1-11).  [PMID:40617959] [10.1038/s42004-025-01593-0]

11. Jiangang Chen, Meixia Cai, Ying Liu, Panpan Yang, Jiping Wang.  (2025)  Joining C/C to C/C-SiC composites by Si infiltration reaction bonding and their thermal behaviors.  CERAMICS INTERNATIONAL,      [PMID:] [10.1016/j.ceramint.2025.08.180]

12. Zongren Li, Tao Wang, Dong Xu, Jie Zuo, Xinyu Li, Zhiwei Li, Fei Xu, Xingyuan Zhang.  (2019)  Modulation of Thermally Activated Delayed Fluorescence in Waterborne Polyurethanes via Charge-Transfer Effect.  Chemistry-An Asian Journal,  14  (13): (2302-2308).  [PMID:31077557] [10.1002/asia.201900423]

13. Wenqin Cheng, Xiaolong Li, Haichao Zhao, Haiyue Wang, Liying Guo, Rongrong Zheng, Wenkai Zhao.  (2025)  Performance optimization and mechanism of urea diacetic acid synthesis from glycine catalyzed by DES.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2025.112781]

14. Jia-Le Lu, Jiawei Wang, Jingjing Ning, Rong Chen, Haixia Shen, Guo-Xing Li, Qing Li, Su Chen.  (2026)  Frontal polymerization enabled monolithic fabrication of hydrogel microfluidic chips.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2026.114511]